Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite

Nanoscale 9, 15658 - 15665 (2018)

Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite

Cono Di Paola, Luca Pavan, Roberto D’Agosta, Francesca Baletto

Based on first-principles calculations, the structural stability and magnetic variety of Pt13 nanoparticles encapsulated in a NaY zeolite are investigated. Among 50 stable isomers in the gas phase, due to geometrical constraints, only about 1/3 of those clusters can be inserted in the zeolite pores. Severe structural rearrangements occur depending on whether the solid angle at the Pt vertex bound to the super-cage is larger than 2 sr (i.e., icosahedron). The most relevant example is the structural instability of the icosahedron and, when including van der Waals dispersion forces the opening of the gas phase global minimum moves towards a new L-shaped cubic wire, otherwise unstable. The total magnetisation of the encapsulated Pt13 decreases due to the stabilisation of less coordinated isomers, with the majority of clusters characterised by a total magnetisation of 2μB, while the majority of free clusters exhibit a threefold value. This analysis allows the understanding of the magnetic behaviour observed in recent experiments through the variety of the isomers which can be accommodated in the zeolite pore.

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Doi
http://dx.doi.org/10.1039/C7NR03533K

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